# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 15:20:47 2022
#   Inital geometry file: a 148 line input string
#   Ligand name: [5-fluoranyl-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[2,2,3,3,3-pentakis(fluoranyl)propoxy]phenyl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1ccc(OCC(F)(F)C(F)(F)F)c(c1)C(=O)N2Cc3cc(F)c(OC4CCOCC4)cc3C2
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 QET  QET  '[5-fluoranyl-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[2,2,3,3,3-pentakis(fluoranyl)propoxy]phenyl]methanone'  ligand  61  38  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QET
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 QET  C10  C  C     0   0.522  -6.6306   7.0427  36.4386
 QET  C13  C  CR16  0  -0.470  -4.1631   4.0215  39.4591
 QET  C15  C  CR6   0   0.201  -5.6123   3.9446  41.4150
 QET  C17  C  CR56  0   0.042  -6.2856   5.1607  39.4678
 QET  C20  C  CH2   0  -0.190  -4.7262   4.2089  46.1626
 QET  C21  C  CH2   0  -0.484  -5.3522   3.4401  45.0058
 QET  C22  C  CH1   0   0.042  -5.1626   4.2179  43.7183
 QET  C24  C  CH2   0  -0.183  -5.0392   6.2704  45.1107
 QET  C01  C  CH3   0  -0.789  -4.2262   4.6797  31.6523
 QET  N01  N  NR5   0  -0.490  -6.2669   6.2206  37.4283
 QET  O01  O  OS    0  -0.662  -6.4848   5.9845  31.2891
 QET  C02  C  CR6   0  -0.222  -4.8674   6.9832  33.0996
 QET  O02  O  OS    0  -0.662  -4.3389   7.0624  30.5371
 QET  C03  C  CR16  0  -0.215  -3.7980   7.8339  33.3249
 QET  C04  C  CR16  0  -0.361  -3.6292   8.4139  34.5709
 QET  O04  O  O     0  -0.468  -7.7198   7.5934  36.3930
 QET  C05  C  CR6   0   0.428  -4.5302   8.1232  35.5886
 QET  O05  O  O2    0  -0.503  -5.8386   3.5006  42.6756
 QET  C06  C  CH2   0  -0.321  -3.3040   9.3451  37.2130
 QET  O06  O  O2    0  -0.475  -5.2531   5.5109  46.2779
 QET  C07  C  CT    0   0.595  -3.2750   9.3930  38.7292
 QET  C08  C  CT    0   0.939  -4.4811  10.0634  39.4183
 QET  C09  C  CR6   0  -0.150  -5.6144   7.2694  35.3564
 QET  C11  C  CH2   0  -0.268  -5.0333   5.4387  37.4735
 QET  C12  C  CR56  0   0.048  -5.1036   4.8231  38.8339
 QET  C14  C  CR6   0   0.494  -4.4419   3.5926  40.7402
 QET  C16  C  CR16  0  -0.381  -6.5477   4.7343  40.7586
 QET  C18  C  CH2   0  -0.279  -7.1380   6.0101  38.5799
 QET  C19  C  CR16  0  -0.233  -5.7890   6.7126  34.1043
 QET  C23  C  CH2   0  -0.483  -5.6910   5.6341  43.8897
 QET  F01  F  F     0  -0.326  -2.1722  10.0843  39.0928
 QET  F02  F  F     0  -0.322  -3.1708   8.1463  39.2385
 QET  F03  F  F     0  -0.297  -4.2388  10.2289  40.7145
 QET  F04  F  F     0  -0.289  -5.5788   9.3260  39.2958
 QET  F05  F  F     0  -0.294  -4.7132  11.2587  38.8822
 QET  F06  F  F     0  -0.311  -3.5585   2.8049  41.3700
 QET  H03  H  HCR6  0   0.279  -3.2374   3.7347  38.9756
 QET  H19  H  HCH2  0   0.242  -4.9201   3.6981  47.1065
 QET  H11  H  HCH2  0   0.201  -3.6349   4.2486  46.0284
 QET  H20  H  HCH2  0   0.235  -6.4197   3.2921  45.1934
 QET  H12  H  HCH2  0   0.248  -4.8865   2.4543  44.9347
 QET  H06  H  HCH1  0   0.224  -4.0893   4.2698  43.4917
 QET  H14  H  HCH2  0   0.201  -3.9617   6.3977  44.9274
 QET  H22  H  HCH2  0   0.241  -5.4578   7.2616  45.2902
 QET  H23  H  HCH3  0   0.295  -4.6996   4.0891  32.4337
 QET  H07  H  HCH3  0   0.308  -4.3120   4.1692  30.6932
 QET  H15  H  HCH3  0   0.295  -3.1793   4.8538  31.8909
 QET  H01  H  HCR6  0   0.293  -3.0909   8.0586  32.5382
 QET  H02  H  HCR6  0   0.306  -2.8014   9.0925  34.7230
 QET  H16  H  HCH2  0   0.295  -2.3798   8.8530  36.8909
 QET  H08  H  HCH2  0   0.287  -3.3151  10.3579  36.8003
 QET  H09  H  HCH2  0   0.273  -5.0037   4.6852  36.6813
 QET  H17  H  HCH2  0   0.272  -4.1441   6.0621  37.3685
 QET  H04  H  HCR6  0   0.272  -7.4650   5.0048  41.2671
 QET  H10  H  HCH2  0   0.266  -7.4137   6.9609  39.0417
 QET  H18  H  HCH2  0   0.266  -8.0653   5.5044  38.2941
 QET  H05  H  HCR6  0   0.292  -6.6322   6.0587  33.9201
 QET  H21  H  HCH2  0   0.247  -5.4743   6.2498  43.0133
 QET  H13  H  HCH2  0   0.235  -6.7774   5.6098  44.0173
 QET  S01  S  S     0   1.216  -5.0636   6.2425  31.5042
 QET  O03  O  O2    0  -0.471  -4.4452   8.6169  36.8350

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 QET  O02  S01  double    1.460  0.020  1.460
 QET  O01  S01  double    1.460  0.020  1.460
 QET  S01  C01  single    1.779  0.020  1.779
 QET  S01  C02  single    1.770  0.020  1.770
 QET  C02  C03  aromatic  1.385  0.020  1.385
 QET  C02  C19  aromatic  1.390  0.020  1.390
 QET  C03  C04  aromatic  1.385  0.020  1.385
 QET  C19  C09  aromatic  1.381  0.020  1.381
 QET  C04  C05  aromatic  1.390  0.020  1.390
 QET  C09  C05  aromatic  1.399  0.020  1.399
 QET  C09  C10  single    1.502  0.020  1.502
 QET  C05  O03  single    1.343  0.020  1.343
 QET  O04  C10  double    1.221  0.020  1.221
 QET  C10  N01  single    1.337  0.020  1.337
 QET  O03  C06  single    1.406  0.020  1.406
 QET  C06  C07  single    1.517  0.020  1.517
 QET  N01  C11  single    1.461  0.020  1.461
 QET  N01  C18  single    1.459  0.020  1.459
 QET  F04  C08  single    1.328  0.020  1.328
 QET  C11  C12  single    1.495  0.020  1.495
 QET  F05  C08  single    1.330  0.020  1.330
 QET  C08  C07  single    1.542  0.020  1.542
 QET  C08  F03  single    1.329  0.020  1.329
 QET  C18  C17  single    1.495  0.020  1.495
 QET  C07  F02  single    1.351  0.020  1.351
 QET  C07  F01  single    1.351  0.020  1.351
 QET  C12  C17  aromatic  1.383  0.020  1.383
 QET  C12  C13  aromatic  1.385  0.020  1.385
 QET  C17  C16  aromatic  1.384  0.020  1.384
 QET  C13  C14  aromatic  1.379  0.020  1.379
 QET  C16  C15  aromatic  1.389  0.020  1.389
 QET  C14  C15  aromatic  1.396  0.020  1.396
 QET  C14  F06  single    1.341  0.020  1.341
 QET  C15  O05  single    1.356  0.020  1.356
 QET  O05  C22  single    1.435  0.020  1.435
 QET  C22  C23  single    1.521  0.020  1.521
 QET  C22  C21  single    1.516  0.020  1.516
 QET  C23  C24  single    1.523  0.020  1.523
 QET  C21  C20  single    1.523  0.020  1.523
 QET  C24  O06  single    1.409  0.020  1.409
 QET  C20  O06  single    1.409  0.020  1.409
 QET  C13  H03  single    0.930  0.020  1.080
 QET  C20  H19  single    0.970  0.020  1.090
 QET  C20  H11  single    0.970  0.020  1.090
 QET  C21  H20  single    0.970  0.020  1.090
 QET  C21  H12  single    0.970  0.020  1.090
 QET  C22  H06  single    0.970  0.020  1.090
 QET  C24  H14  single    0.970  0.020  1.090
 QET  C24  H22  single    0.970  0.020  1.090
 QET  C01  H23  single    0.970  0.020  1.090
 QET  C01  H07  single    0.970  0.020  1.090
 QET  C01  H15  single    0.970  0.020  1.090
 QET  C03  H01  single    0.930  0.020  1.080
 QET  C04  H02  single    0.930  0.020  1.080
 QET  C06  H16  single    0.970  0.020  1.090
 QET  C06  H08  single    0.970  0.020  1.090
 QET  C11  H09  single    0.970  0.020  1.090
 QET  C11  H17  single    0.970  0.020  1.090
 QET  C16  H04  single    0.930  0.020  1.080
 QET  C18  H10  single    0.970  0.020  1.090
 QET  C18  H18  single    0.970  0.020  1.090
 QET  C19  H05  single    0.930  0.020  1.080
 QET  C23  H21  single    0.970  0.020  1.090
 QET  C23  H13  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 QET  C09  C10  O04  120.56  3.000
 QET  O04  C10  N01  123.19  3.000
 QET  C09  C10  N01  116.24  3.000
 QET  H03  C13  C14  120.33  3.000
 QET  H03  C13  C12  122.15  3.000
 QET  C14  C13  C12  117.52  3.000
 QET  C16  C15  C14  118.65  3.000
 QET  C14  C15  O05  120.46  3.000
 QET  C16  C15  O05  120.88  3.000
 QET  C18  C17  C16  128.36  3.000
 QET  C16  C17  C12  120.93  3.000
 QET  C18  C17  C12  110.71  3.000
 QET  H11  C20  H19  107.38  3.000
 QET  H11  C20  O06  110.33  3.000
 QET  H19  C20  O06  107.18  3.000
 QET  H11  C20  C21  109.46  3.000
 QET  H19  C20  C21  110.35  3.000
 QET  O06  C20  C21  112.01  3.000
 QET  H12  C21  H20  107.76  3.000
 QET  H12  C21  C22  110.75  3.000
 QET  H20  C21  C22  109.70  3.000
 QET  H12  C21  C20  109.25  3.000
 QET  H20  C21  C20  109.81  3.000
 QET  C22  C21  C20  109.54  3.000
 QET  H06  C22  C23  108.59  3.000
 QET  H06  C22  O05  109.52  3.000
 QET  C23  C22  O05  112.56  3.000
 QET  H06  C22  C21  108.77  3.000
 QET  C23  C22  C21  109.79  3.000
 QET  O05  C22  C21  107.56  3.000
 QET  H22  C24  H14  107.34  3.000
 QET  H22  C24  C23  110.32  3.000
 QET  H14  C24  C23  109.50  3.000
 QET  H22  C24  O06  107.17  3.000
 QET  H14  C24  O06  110.43  3.000
 QET  C23  C24  O06  111.96  3.000
 QET  H15  C01  H07  110.10  3.000
 QET  H15  C01  H23  110.37  3.000
 QET  H07  C01  H23  110.09  3.000
 QET  H15  C01  S01  109.31  3.000
 QET  H07  C01  S01  107.53  3.000
 QET  H23  C01  S01  109.38  3.000
 QET  C18  N01  C11  113.73  3.000
 QET  C18  N01  C10  120.70  3.000
 QET  C11  N01  C10  125.56  3.000
 QET  C19  C02  C03  120.93  3.000
 QET  C19  C02  S01  119.78  3.000
 QET  C03  C02  S01  119.29  3.000
 QET  H01  C03  C04  119.20  3.000
 QET  H01  C03  C02  120.94  3.000
 QET  C04  C03  C02  119.86  3.000
 QET  H02  C04  C05  121.64  3.000
 QET  H02  C04  C03  118.88  3.000
 QET  C05  C04  C03  119.49  3.000
 QET  C09  C05  C04  120.55  3.000
 QET  C09  C05  O03  115.29  3.000
 QET  C04  C05  O03  124.16  3.000
 QET  C22  O05  C15  115.68  3.000
 QET  H08  C06  H16  108.27  3.000
 QET  H08  C06  C07  110.37  3.000
 QET  H16  C06  C07  106.97  3.000
 QET  H08  C06  O03  111.72  3.000
 QET  H16  C06  O03  111.91  3.000
 QET  C07  C06  O03  107.50  3.000
 QET  C24  O06  C20  111.93  3.000
 QET  F02  C07  F01  107.92  3.000
 QET  F01  C07  C08  107.19  3.000
 QET  F02  C07  C08  107.03  3.000
 QET  F01  C07  C06  107.50  3.000
 QET  F02  C07  C06  110.44  3.000
 QET  C08  C07  C06  116.44  3.000
 QET  F05  C08  F04  108.51  3.000
 QET  F05  C08  F03  108.23  3.000
 QET  F04  C08  F03  108.05  3.000
 QET  F03  C08  C07  110.32  3.000
 QET  F05  C08  C07  110.29  3.000
 QET  F04  C08  C07  111.33  3.000
 QET  C19  C09  C05  119.61  3.000
 QET  C05  C09  C10  119.79  3.000
 QET  C19  C09  C10  120.45  3.000
 QET  H17  C11  H09  107.57  3.000
 QET  H17  C11  C12  111.17  3.000
 QET  H09  C11  C12  112.13  3.000
 QET  H17  C11  N01  112.30  3.000
 QET  H09  C11  N01  111.66  3.000
 QET  C12  C11  N01  102.05  3.000
 QET  C11  C12  C17  110.90  3.000
 QET  C17  C12  C13  120.98  3.000
 QET  C11  C12  C13  128.12  3.000
 QET  F06  C14  C15  118.26  3.000
 QET  F06  C14  C13  119.06  3.000
 QET  C15  C14  C13  122.68  3.000
 QET  H04  C16  C17  121.41  3.000
 QET  H04  C16  C15  119.37  3.000
 QET  C17  C16  C15  119.22  3.000
 QET  H18  C18  H10  107.38  3.000
 QET  H18  C18  N01  111.50  3.000
 QET  H10  C18  N01  111.02  3.000
 QET  H18  C18  C17  112.06  3.000
 QET  H10  C18  C17  112.78  3.000
 QET  N01  C18  C17  102.13  3.000
 QET  H05  C19  C09  119.74  3.000
 QET  H05  C19  C02  120.72  3.000
 QET  C09  C19  C02  119.54  3.000
 QET  H13  C23  H21  107.63  3.000
 QET  H13  C23  C24  109.92  3.000
 QET  H21  C23  C24  108.83  3.000
 QET  H13  C23  C22  109.72  3.000
 QET  H21  C23  C22  111.42  3.000
 QET  C24  C23  C22  109.30  3.000
 QET  O02  S01  C02  107.88  3.000
 QET  C02  S01  O01  108.33  3.000
 QET  O02  S01  O01  118.99  3.000
 QET  C02  S01  C01  103.91  3.000
 QET  O01  S01  C01  108.37  3.000
 QET  O02  S01  C01  108.34  3.000
 QET  C06  O03  C05  119.43  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 QET  CONST_01  C16  C17  C12  C13     0.00   0.0  0
 QET  CONST_02  C16  C15  C14  C13     0.00   0.0  0
 QET  CONST_03  C12  C17  C16  C15     0.00   0.0  0
 QET  CONST_04  C12  C13  C14  C15     0.00   0.0  0
 QET  CONST_05  C14  C13  C12  C17     0.00   0.0  0
 QET  CONST_06  C14  C15  C16  C17     0.00   0.0  0
 QET  CONST_07  C05  C04  C03  C02     0.00   0.0  0
 QET  CONST_08  C05  C09  C19  C02     0.00   0.0  0
 QET  CONST_09  C09  C19  C02  C03     0.00   0.0  0
 QET  CONST_10  C09  C05  C04  C03     0.00   0.0  0
 QET  CONST_11  C19  C02  C03  C04     0.00   0.0  0
 QET  CONST_12  C19  C09  C05  C04     0.00   0.0  0
 QET  CONST_13  C02  C19  C09  C10   180.00   0.0  0
 QET  CONST_14  C04  C05  C09  C10   180.00   0.0  0
 QET  CONST_15  O05  C15  C14  C13   180.00   0.0  0
 QET  CONST_16  O05  C15  C16  C17   180.00   0.0  0
 QET  CONST_17  C04  C03  C02  S01   180.00   0.0  0
 QET  CONST_18  C09  C19  C02  S01   180.00   0.0  0
 QET  CONST_19  O03  C05  C04  C03   180.00   0.0  0
 QET  CONST_20  C19  C09  C05  O03   180.00   0.0  0
 QET  CONST_21  F06  C14  C13  C12   180.00   0.0  0
 QET  CONST_22  F06  C14  C15  C16   180.00   0.0  0
 QET  CONST_23  C11  N01  C10  C09     0.00   0.0  0
 QET  CONST_24  C18  N01  C10  C09   180.00   0.0  0
 QET  CONST_25  H03  C13  C14  C15   180.00   0.0  0
 QET  CONST_26  H02  C04  C03  C02   180.00   0.0  0
 QET  CONST_27  H05  C19  C02  C03   180.00   0.0  0
 QET  CONST_28  H01  C03  C04  C05   180.00   0.0  0
 QET  CONST_29  H04  C16  C17  C12   180.00   0.0  0
 QET  CONST_30  C11  N01  C10  O04   180.00   0.0  0
 QET  CONST_31  C18  N01  C10  O04     0.00   0.0  0
 QET  Var_01    N01  C11  C12  C13  -176.66  30.0  1
 QET  Var_02    C11  N01  C18  C17     7.14  30.0  1
 QET  Var_03    C23  C24  O06  C20    59.92  30.0  1
 QET  Var_04    O06  C24  C23  C22   -56.79  30.0  1
 QET  Var_05    O06  C20  C21  C22    56.43  30.0  1
 QET  Var_06    C12  C17  C18  N01    -5.00  30.0  1
 QET  Var_07    C18  N01  C11  C12    -6.41  30.0  1
 QET  Var_08    C16  C15  O05  C22  -101.49  30.0  2
 QET  Var_09    C19  C09  C10  N01   107.57  30.0  2
 QET  Var_10    C03  C02  S01  C01    93.04  30.0  2
 QET  Var_11    C09  C05  O03  C06   172.02  30.0  1
 QET  Var_12    C07  C06  O03  C05  -162.52  30.0  3
 QET  Var_13    H23  C01  S01  C02    60.44  30.0  3
 QET  Var_14    C08  C07  C06  O03   -60.27  30.0  3
 QET  Var_15    F04  C08  C07  C06    69.83  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 QET  chir_01  C22  O05  C23  C21  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 QET  plan-1  C10  0.020
 QET  plan-1  C02  0.020
 QET  plan-1  C03  0.020
 QET  plan-1  C04  0.020
 QET  plan-1  C05  0.020
 QET  plan-1  C09  0.020
 QET  plan-1  C19  0.020
 QET  plan-1  H01  0.020
 QET  plan-1  H02  0.020
 QET  plan-1  H05  0.020
 QET  plan-1  S01  0.020
 QET  plan-1  O03  0.020
 QET  plan-2  C13  0.020
 QET  plan-2  C15  0.020
 QET  plan-2  C17  0.020
 QET  plan-2  O05  0.020
 QET  plan-2  C11  0.020
 QET  plan-2  C12  0.020
 QET  plan-2  C14  0.020
 QET  plan-2  C16  0.020
 QET  plan-2  C18  0.020
 QET  plan-2  F06  0.020
 QET  plan-2  H03  0.020
 QET  plan-2  H04  0.020
 QET  plan-3  C10  0.020
 QET  plan-3  N01  0.020
 QET  plan-3  O04  0.020
 QET  plan-3  C09  0.020
 QET  plan-3  C11  0.020
 QET  plan-3  C18  0.020

